(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C52H48N6O10 — CID 6730794

About (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6730794) has the molecular formula C52H48N6O10 and a molecular weight of 916.99 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 6730794
• Molecular Formula: C52H48N6O10
• Molecular Weight: 916.99 g/mol
• Exact Mass: 916.34
• IUPAC Name: (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCCCCCC1
• InChI: InChI=1S/C52H48N6O10/c53-50(63)54-28-12-13-33-20-27-41-40(31-33)52(49(62)56(41)51(64)67-32-34-18-23-38(24-19-34)58(65)66)42(47(60)55-29-10-2-1-3-11-30-55)44-48(61)68-45(36-16-8-5-9-17-36)43(35-14-6-4-7-15-35)57(44)46(52)37-21-25-39(59)26-22-37/h4-9,14-27,31,42-46,59H,1-3,10-11,28-30,32H2,(H3,53,54,63)/t42-,43-,44-,45+,46+,52-/m1/s1
• InChIKey: ALZZQTHZJSCTJH-ZJIFALOXSA-N
• XLogP: 7.12
• TPSA: 214.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.99
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6730794) is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCCCCCC1.

What is the InChIKey of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is ALZZQTHZJSCTJH-ZJIFALOXSA-N. The full InChI is InChI=1S/C52H48N6O10/c53-50(63)54-28-12-13-33-20-27-41-40(31-33)52(49(62)56(41)51(64)67-32-34-18-23-38(24-19-34)58(65)66)42(47(60)55-29-10-2-1-3-11-30-55)44-48(61)68-45(36-16-8-5-9-17-36)43(35-14-6-4-7-15-35)57(44)46(52)37-21-25-39(59)26-22-37/h4-9,14-27,31,42-46,59H,1-3,10-11,28-30,32H2,(H3,53,54,63)/t42-,43-,44-,45+,46+,52-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 916.99 g/mol, XLogP of 7.12, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-8-(azocane-1-carbonyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6730794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).